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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 6004   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103948
PNG
(US8569521, 144)
Show SMILES CCS(=O)(=O)NC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H24ClF2NO5S2/c1-2-32(27,28)26-12-14-4-3-11-22(33(29,30)16-7-5-15(23)6-8-16)17(14)13-31-21-19(25)10-9-18(24)20(21)22/h5-10,14,17,26H,2-4,11-13H2,1H3/t14-,17-,22-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103951
PNG
(US8569521, 202)
Show SMILES CC(=O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClF2O5S/c1-13(26)2-9-19-16-12-30-21-18(25)8-7-17(24)20(21)22(16,10-11-29-19)31(27,28)15-5-3-14(23)4-6-15/h3-8,16,19H,2,9-12H2,1H3/t16-,19-,22-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50315283
PNG
(CHEMBL1090210 | N-((6aR,8R,10aS)-10a-(4-chlorophen...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@@H](CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C22H22ClF2NO5S2/c23-14-1-3-16(4-2-14)32(27,28)22-10-9-15(26-33(29,30)17-5-6-17)11-13(22)12-31-21-19(25)8-7-18(24)20(21)22/h1-4,7-8,13,15,17,26H,5-6,9-12H2/t13-,15-,22+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103950
PNG
(US8569521, 338)
Show SMILES CCS(=O)(=O)CC[C@@H]1CCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25ClF2O5S2/c1-2-32(27,28)13-11-15-4-3-12-23(33(29,30)17-7-5-16(24)6-8-17)18(15)14-31-22-20(26)10-9-19(25)21(22)23/h5-10,15,18H,2-4,11-14H2,1H3/t15-,18-,23-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103949
PNG
(US8569521, 141)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CNS(=O)(=O)C(F)(F)F)CCC[C@@]21S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H19ClF5NO5S2/c22-13-3-5-14(6-4-13)34(29,30)20-9-1-2-12(10-28-35(31,32)21(25,26)27)15(20)11-33-19-17(24)8-7-16(23)18(19)20/h3-8,12,15,28H,1-2,9-11H2/t12-,15-,20-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103952
PNG
(US8569521, 208)
Show SMILES OCC(O)CC[C@@H]1OCC[C@@]2([C@H]1COc1c(F)ccc(F)c21)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H23ClF2O6S/c23-13-1-4-15(5-2-13)32(28,29)22-9-10-30-19(8-3-14(27)11-26)16(22)12-31-21-18(25)7-6-17(24)20(21)22/h1-2,4-7,14,16,19,26-27H,3,8-12H2/t14?,16-,19-,22-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103953
PNG
(US8569521, 442)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@H](CC(=O)NCC(F)(F)F)CC[C@@]21S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H21F8NO4S/c25-17-5-6-18(26)21-20(17)22(38(35,36)16-3-1-14(2-4-16)24(30,31)32)8-7-13(9-15(22)11-37-21)10-19(34)33-12-23(27,28)29/h1-6,13,15H,7-12H2,(H,33,34)/t13-,15-,22+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50315282
PNG
(CHEMBL1090209 | N-((6aR,8R,10aS)-10a-(4-chlorophen...)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1C[C@@H](CC[C@@]21S(=O)(=O)c1ccc(Cl)cc1)NS(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C20H17ClF5NO5S2/c21-12-1-3-14(4-2-12)33(28,29)19-8-7-13(27-34(30,31)20(24,25)26)9-11(19)10-32-18-16(23)6-5-15(22)17(18)19/h1-6,11,13,27H,7-10H2/t11-,13-,19+/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103954
PNG
(US8569521, 292)
Show SMILES O[C@@]12COc3c(F)ccc(F)c3[C@@]1(CC[C@H](C2)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22ClF2NO6S2/c23-13-1-3-15(4-2-13)33(28,29)22-10-9-14(26-34(30,31)16-5-6-16)11-21(22,27)12-32-20-18(25)8-7-17(24)19(20)22/h1-4,7-8,14,16,26-27H,5-6,9-12H2/t14-,21+,22-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM103955
PNG
(US8569521, 180)
Show SMILES Fc1ccc(F)c2c1OC[C@H]1[C@H](CNS(=O)(=O)C(F)(F)F)CCC[C@@]21S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H19F8NO5S2/c23-16-7-8-17(24)19-18(16)20(37(32,33)14-5-3-13(4-6-14)21(25,26)27)9-1-2-12(15(20)11-36-19)10-31-38(34,35)22(28,29)30/h3-8,12,15,31H,1-2,9-11H2/t12-,15-,20-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).


US Patent US8569521 (2013)


BindingDB Entry DOI: 10.7270/Q2DR2T4D
More data for this
Ligand-Target Pair